The potential energy surface for the electronic ground state of the water molecule is optimized by means of a variational procedure using the exact vibrational Hamiltonian in the bond length-bond angle coordinates. In the optimization, Jensen's potential energy function (J. Mol. Spectry. 133 (1989)
Theoretical study of the potential energy surface and the highly excited rovibrational spectroscopy of H2S molecule
β Scribed by Junkai Xie; Guosen Yan
- Publisher
- Springer
- Year
- 2001
- Tongue
- English
- Weight
- 181 KB
- Volume
- 46
- Category
- Article
- ISSN
- 1001-6538
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An ab initio study of the low-lying states of CICC and SCrH has been carried out. In the case of ClCC a 2Z+ state lies lowest in energy at the UHF level, but correlation effects favour a zTI state, which is predicted to be the ground state. In the case of S&H, a linear SCCH species (2H state) is fou
The structures, energetics, spectroscopies, and isomerization of the doublet Si 2 PO radical are explored at various levels. At the UB3LYP/6-311+G(2df) level, a total of 12 minimum isomers and 15 interconversion transition states are located. Four cyclic isomers are found to be thermodynamically and